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BDBM50380987

E3L054535
Internal ID: BDB054535
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054535/BDB054535.sdf
Basic Properties
Compound ID
E3L054535
Internal ID
BDB054535
Molecular formula
C20H15BrCl2F2N2O2
Molecular weight
504.158000
Exact mass
501.966202
XLogP
5.6538
TPSA
58.2900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.21000000 nM
2 activity record(s) imported
InChIKey
OZFKVMALEJNYGS-ODXCJYRJSA-N
SMILES
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br
Aliases
BDBM50380987 (preferred) (3S,4R)-3-[4-bromo-3-(2,3-dichlorophenyl)isoxazol-5-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (source_name) BDBM50380987 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50380987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380987 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID46932048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054535/BDB054535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054535/BDB054535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054535/BDB054535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054535/BDB054535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054535/BDB054535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380987 IC50 7.8 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380987 IC50 0.21 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1